(1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite

• ChemBase ID: 199658
• Molecular Formular: C15H28NO3PS2
• Molecular Mass: 365.491481
• Monoisotopic Mass: 365.12482239
• SMILES: P(=S)([S-])(OC(C)C)OC(C)C.[NH3+][C@H]([C@H](c1ccccc1)O)C
• Canonical SMILES: C[C@@H]([C@H](c1ccccc1)O)[NH3+].CC(OP(=S)(OC(C)C)[S-])C
• InChI: InChI=1S/C9H13NO.C6H15O2PS2/c1-7(10)9(11)8-5-3-2-4-6-8;1-5(2)7-9(10,11)8-6(3)4/h2-7,9,11H,10H2,1H3;5-6H,1-4H3,(H,10,11)/t7-,9+;/m0./s1
• InChIKey: BHVJXYMACIEOIQ-DKXTVVGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
• IUPAC Traditional name: (1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; diisopropyl sulfanidyl(sulfanylidene)phosphonite

Database IDs

• PubChem SID: 164255568
• PubChem CID: 16399447

CALCULATED PROPERTIES

• Acid pKa: 1.3489904
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3760911
• LogD (pH = 7.4): 1.3750653
• Log P: 2.918034
• Molar Refractivity: 56.8114 cm^3
• Polarizability: 23.253647 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: O,O-diisopropyl phosphorodithioate
• Description: Complex
• Classification: Rare Derivatives of Natural Compounds